(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione

C17H26O6 — CID 58743209

IUPAC(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione
SMILESC[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COC(=O)CCC3OC3CCC(=O)O[C@@H]12
InChIInChI=1S/C17H26O6/c1-9-10(2)17-14(21-11(9)3)8-20-15(18)6-4-12-13(22-12)5-7-16(19)23-17/h9-14,17H,4-8H2,1-3H3/t9-,10-,11+,12?,13?,14-,17+/m1/s1
InChIKeyOFMFQHMQFVPMKW-QPFMOIOQSA-N
MW326.39 g/mol
LogP1.84
Rot. Bonds

About (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione

(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione (PubChem CID 58743209) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione.

Molecular Properties

Compound Name(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione
PubChem CID58743209
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione
SMILESC[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COC(=O)CCC3OC3CCC(=O)O[C@@H]12
InChIInChI=1S/C17H26O6/c1-9-10(2)17-14(21-11(9)3)8-20-15(18)6-4-12-13(22-12)5-7-16(19)23-17/h9-14,17H,4-8H2,1-3H3/t9-,10-,11+,12?,13?,14-,17+/m1/s1
InChIKeyOFMFQHMQFVPMKW-QPFMOIOQSA-N
XLogP1.84
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione?
The IUPAC name of (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione (CID 58743209) is (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione.
What is the SMILES notation for (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione?
The canonical SMILES for (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione is C[C@@H]1[C@@H](C)[C@H](C)O[C@@H]2COC(=O)CCC3OC3CCC(=O)O[C@@H]12.
What is the InChIKey of (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione?
The InChIKey is OFMFQHMQFVPMKW-QPFMOIOQSA-N. The full InChI is InChI=1S/C17H26O6/c1-9-10(2)17-14(21-11(9)3)8-20-15(18)6-4-12-13(22-12)5-7-16(19)23-17/h9-14,17H,4-8H2,1-3H3/t9-,10-,11+,12?,13?,14-,17+/m1/s1.
What are the key properties of (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione?
(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione has a molecular weight of 326.39 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione is sourced from PubChem (CID 58743209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).